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Selected Publication:
Reibnegger, G; Horejsi, R; Oettl, K; Mlekusch, W.
Electronic charge density and electrostatic potential of pterin, 7,8-dihydropterin and 5,6,7,8-tetrahydropterin - an ab initio quantum chemical study
PTERIDINES 1998 9: 85-90.
Doi: 10.1515/pteridines.1998.9.2.85
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- Leading authors Med Uni Graz
- Reibnegger Gilbert
- Co-authors Med Uni Graz
- Horejsi Renate
- Öttl Karl
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- Abstract:
- Ab initio quantum chemical computations at the Hartree-Fock 6-31g** level of theory were performed on pterin, 7,8-dihydropterin and 5,6,7,8-tetrahydropterin. The resulting electronic charge density functions and the electrostatic potential functions of the molecules are visualized by graphical software. The results demonstrate the profound changes in electronic properties among these structurally closely related compounds. Our contribution may serve as a basis for deeper insight into the molecular characteristics, also of other chemically or biologically important pterin derivatives of different oxidation state.
- Find related publications in this database (Keywords)
- ab initio
- quantum chemistry
- visualization